LAMMPS (21 Nov 2023)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# REAX potential for ZnOH2 system
# .....

units           real

atom_style      charge
read_data       data.ZnOH2
Reading data file ...
  orthogonal box = (0 0 0) to (25 25 25)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  105 atoms
  read_data CPU = 0.001 seconds

pair_style      reaxff lmp_control
pair_coeff      * * ffield.reax.ZnOH H O Zn
Reading potential file ffield.reax.ZnOH with DATE: 2011-02-18
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:289)

neighbor        2 bin
neigh_modify    every 10 delay 0 check no

fix             1 all nve
fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix             3 all temp/berendsen 500.0 500.0 100.0

timestep        0.25
thermo  100

#dump           1 all atom 30 dump.reax.znoh

run             1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- pair reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 number =  {4--5},
 pages =   {245--259}
}

- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 10 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 5 5 5
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 10.1 | 11.34 | 12.51 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -7900.2668      0             -7900.2668      60.076093    
       100   89.745102     -7892.7938      0             -7864.9724     -359.39279    
       200   151.73402     -7883.2823      0             -7836.2441      118.03582    
       300   223.74416     -7881.6514      0             -7812.2897     -97.060088    
       400   293.70926     -7883.7754      0             -7792.7242     -384.10477    
       500   301.22851     -7869.3129      0             -7775.9308      76.601414    
       600   317.45436     -7860.4664      0             -7762.0542      40.946828    
       700   335.70975     -7853.8651      0             -7749.7936     -173.31084    
       800   380.48744     -7857.868       0             -7739.9153     -139.87915    
       900   502.93034     -7891.7094      0             -7735.7989      488.3973     
      1000   510.36634     -7894.0651      0             -7735.8493     -222.85474    
Loop time of 0.345754 on 4 procs for 1000 steps with 105 atoms

Performance: 62.472 ns/day, 0.384 hours/ns, 2892.228 timesteps/s, 303.684 katom-step/s
99.1% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.18043    | 0.18884    | 0.19544    |   1.3 | 54.62
Neigh   | 0.027479   | 0.033519   | 0.039456   |   2.3 |  9.69
Comm    | 0.01673    | 0.023479   | 0.031605   |   3.6 |  6.79
Output  | 0.00019732 | 0.0002106  | 0.00024979 |   0.0 |  0.06
Modify  | 0.093437   | 0.099224   | 0.10519    |   1.3 | 28.70
Other   |            | 0.0004842  |            |       |  0.14

Nlocal:          26.25 ave          41 max          11 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Nghost:         390.25 ave         491 max         286 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Neighs:           1154 ave        1912 max         445 min
Histogram: 1 0 0 1 0 1 0 0 0 1

Total # of neighbors = 4616
Ave neighs/atom = 43.961905
Neighbor list builds = 100
Dangerous builds not checked
Total wall time: 0:00:00
